2-(2-{5-[1-(2-methoxyethyl)piperidin-4-yl]-4-phenyl-1H-imidazol-1-yl}ethoxy)ethan-1-ol

• ChemBase ID: 713281
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: n1c(c(n(c1)CCOCCO)C1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)c1n(CCOCCO)cnc1c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-26-14-11-23-9-7-19(8-10-23)21-20(18-5-3-2-4-6-18)22-17-24(21)12-15-27-16-13-25/h2-6,17,19,25H,7-16H2,1H3
• InChIKey: FLTFQGDLLGQCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-[1-(2-methoxyethyl)piperidin-4-yl]-4-phenyl-1H-imidazol-1-yl}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{5-[1-(2-methoxyethyl)piperidin-4-yl]-4-phenylimidazol-1-yl}ethoxy)ethanol
• Synonyms: 2-(2-{5-[1-(2-methoxyethyl)piperidin-4-yl]-4-phenyl-1H-imidazol-1-yl}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8747244
• LogD (pH = 7.4): 0.15874651
• Log P: 1.6576347
• Molar Refractivity: 107.7232 cm^3
• Polarizability: 42.83619 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.17
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 10